N-benzyl-N,1-dimethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 514459
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)13-22-17-10-11-19-18(12-17)20(23-25(19)4)21(26)24(3)14-16-8-6-5-7-9-16/h5-9,15,17,22H,10-14H2,1-4H3
• InChIKey: JQJKAFGTQULMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-(isobutylamino)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.011715166
• LogD (pH = 7.4): 0.6638448
• Log P: 3.2090528
• 摩尔折射率: 117.4333 cm^3
• 极化性: 40.388973 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5